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COCONUT Compound

(3~{S})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one

CNP0266933.1 · C15H12O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(3~{S})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one
COCONUT IDCNP0266933.1
InChIKeyWNHXBLZBOWXNQO-SNVBAGLBSA-N
InChIInChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2/t10-/m1/s1
SMILESO=C1C2=C(O)C=C(O)C=C2OC[C@@H]1C1=CC=C(O)C=C1O

Properties

Molecular FormulaC15H12O6
Molecular Weight288.25
Exact Mass288.06339
Log P (ALogP)1.87
TPSA107.22
H-Bond Donors / Acceptors4 / 6
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness1.96

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassIsoflavanones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassIsoflavans

Reported in GR-MAPs Plants

Mucuna pruriens as “Mucuna pruriens” in COCONUT

References (11)

  1. 10.1016/0031-9422(80)85139-9
  2. 10.1016/J.PHYTOCHEM.2007.02.015
  3. 10.1016/J.PHYTOCHEM.2007.03.007
  4. 10.1016/J.PHYTOCHEM.2007.04.015
  5. 10.1016/S0031-9422(00)90378-9
  6. 10.1021/NP50118A028
  7. 10.1248/CPB.28.1172
  8. 10.1248/CPB.40.2970
  9. 10.1271/BBB1961.51.349
  10. 10.1515/ZNC-1977-11-1225
  11. 10.1515/ZNC-1984-0604

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.